2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

C13H26IN5O — CID 111203557

IUPAC2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)no1)NC(C)CCC(C)C.I
InChIInChI=1S/C13H25N5O.HI/c1-9(2)6-7-10(3)16-13(14-5)15-8-12-17-11(4)18-19-12;/h9-10H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeyHSXKHDRFJHXCIW-UHFFFAOYSA-N
MW395.29 g/mol
LogP2.49
Rot. Bonds6

About 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111203557) has the molecular formula C13H26IN5O and a molecular weight of 395.29 g/mol. Its IUPAC name is 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
PubChem CID111203557
Molecular FormulaC13H26IN5O
Molecular Weight395.29 g/mol
Exact Mass395.12
IUPAC Name2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc(C)no1)NC(C)CCC(C)C.I
InChIInChI=1S/C13H25N5O.HI/c1-9(2)6-7-10(3)16-13(14-5)15-8-12-17-11(4)18-19-12;/h9-10H,6-8H2,1-5H3,(H2,14,15,16);1H
InChIKeyHSXKHDRFJHXCIW-UHFFFAOYSA-N
XLogP2.49
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(6-methylheptan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111173481
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111126018
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942914
1-(2-ethylbutyl)-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111891024
2-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 62358635
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine
CID 111692130
2-methyl-1-(3-methylbutan-2-yl)-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111002396
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine;hydroiodide
CID 111943506
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110998760
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111231638
2-methyl-1-(4-methyl-2-morpholin-4-ylpentyl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
CID 111935366
2-methyl-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-3-(4-methylpentyl)guanidine
CID 111943507

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111203557) is 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1nc(C)no1)NC(C)CCC(C)C.I.
What is the InChIKey of 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
The InChIKey is HSXKHDRFJHXCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5O.HI/c1-9(2)6-7-10(3)16-13(14-5)15-8-12-17-11(4)18-19-12;/h9-10H,6-8H2,1-5H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?
2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 395.29 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methylhexan-2-yl)-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111203557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).